ChemSpider 2D Image | gomisin J | C22H28O6

gomisin J

  • Molecular FormulaC22H28O6
  • Average mass388.454 Da
  • Monoisotopic mass388.188599 Da
  • ChemSpider ID65928

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,2,11,12-Tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulen-3,10-diol [German] [ACD/IUPAC Name]
1,2,11,12-Tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrodibenzo[a,c][8]annulene-3,10-diol [ACD/IUPAC Name]
1,2,11,12-Tétraméthoxy-6,7-diméthyl-5,6,7,8-tétrahydrodibenzo[a,c][8]annulène-3,10-diol [French] [ACD/IUPAC Name]
66280-25-9 [RN]
Dibenzo[a,c]cyclooctene-3,10-diol, 5,6,7,8-tetrahydro-1,2,11,12-tetramethoxy-6,7-dimethyl- [ACD/Index Name]
gomisin J
3,4,15,16-Tetramethoxy-9,10-dimethyltricyclo[10.4.0.02,7]hexadeca-1(16),2,4,6,12,14-hexaene-5,14-diol
5994-87-6 [RN]
gomisinj
X13A57600T

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 587.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 91.0±3.0 kJ/mol
    Flash Point: 309.1±30.1 °C
    Index of Refraction: 1.556
    Molar Refractivity: 107.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.80
    ACD/LogD (pH 5.5): 4.03
    ACD/BCF (pH 5.5): 674.60
    ACD/KOC (pH 5.5): 3686.29
    ACD/LogD (pH 7.4): 4.01
    ACD/BCF (pH 7.4): 657.22
    ACD/KOC (pH 7.4): 3591.33
    Polar Surface Area: 77 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 40.2±3.0 dyne/cm
    Molar Volume: 334.4±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-012  (Modified Grain method)
    Subcooled liquid VP: 1.68E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.05149
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.344 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.15E-017  atm-m3/mole
   Group Method:   2.56E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.330E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -14.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4312
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0713  (months      )
   Biowin4 (Primary Survey Model) :   3.5381  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3982
   Biowin6 (MITI Non-Linear Model):   0.0709
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8766
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.24E-008 Pa (1.68E-010 mm Hg)
  Log Koa (Koawin est  ): 18.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  134 
       Octanol/air (Koa) model:  1.54E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 212.1006 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.605 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.794E+006
      Log Koc:  6.446 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.668 (BCF = 465.7)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.508E+008  hours   (1.878E+007 days)
    Half-Life from Model Lake : 4.917E+009  hours   (2.049E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0224          1.21         1000       
   Water     11              1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  8.03            1.3e+004     0          
     Persistence Time: 2.02e+003 hr

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